Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26510
- Core Entity Id
- 32655
- Source Entity Count
- 1
- Preferred Name
- Miraxanthin v
- Name En
- Pubchem Id
- 135926600
- Smiles Canonical
- C1C(NC(=CC1=CC=NCCC2=CC(=C(C=C2)O)O)C(=O)O)C(=O)O
- Molecular Formula
- C17H16N2O6-2
- Molecular Weight
- 344.3230
- Inchikey
- PDKFHZWVCCZUIF-DJDUWTSMSA-L
- Inchi
- InChI=1S/C17H18N2O6/c20-14-2-1-10(9-15(14)21)3-5-18-6-4-11-7-12(16(22)23)19-13(8-11)17(24)25/h1-2,4,6-7,9,13,19-21H,3,5,8H2,(H,22,23)(H,24,25)/p-2/b11-4-,18-6?/t13-/m0/s1
- Isomeric Smiles
- C\1[C@H](NC(=C/C1=C/C=NCCC2=CC(=C(C=C2)O)O)C(=O)[O-])C(=O)[O-]
- Cas Id
- Ob Score
- Mol Logp
- -1.6169
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4150
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Miraxanthin V
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Miraxanthin v
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Miraxanthin v
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
miraxanthin v
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035578
Tcmid
14874
Pub Chem
135926600135959620
Tcmbank
TCMBANKIN033992
Etcm Ingredient
Miraxanthin V
Itcmdb Generated
ITX-INGREDIENT-920C5BBB2B0C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H18N2O6/c20-14-2-1-10(9-15(14)21)3-5-18-6-4-11-7-12(16(22)23)19-13(8-11)17(24)25/h1-2,4,6-7,9,13,19-21H,3,5,8H2,(H,22,23)(H,24,25)/p-2/b11-4-,18-6?/t13-/m0/s1
Mol Wt
344.3230000000001
Smiles
C1C(NC(=CC1=CC=NCCC2=CC(=C(C=C2)O)O)C(=O)O)C(=O)O
Mol Log P
-1.616899999999999
In Ch Ikey
PDKFHZWVCCZUIF-DJDUWTSMSA-L
Num Hdonors
3
Drug Likeness
0.415
Num Hacceptors
8
Isomeric Smiles
C\1[C@H](NC(=C/C1=C/C=NCCC2=CC(=C(C=C2)O)O)C(=O)[O-])C(=O)[O-]
Canonical Smiles
C1C(NC(=CC1=CC=NCCC2=CC(=C(C=C2)O)O)C(=O)[O-])C(=O)[O-]
Molecular Weight
346.120
Molecular Weight
346.3 g/mol
Molecular Formula
C17H18N2O6
Molecular Formula
C17H18N2O6
Molecular Formula
C17H16N2O6-2
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.918
Quantitative Estimate Of Drug Likeness（Qed）
0.286